3-[(2R)-2-[2-(dimethylamino)ethylamino]-2-phenylethyl]-5-(2-fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione

C32H33F5N4O3 — CID 11387949

About 3-[(2R)-2-[2-(dimethylamino)ethylamino]-2-phenylethyl]-5-(2-fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione

3-[(2R)-2-[2-(dimethylamino)ethylamino]-2-phenylethyl]-5-(2-fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione (PubChem CID 11387949) has the molecular formula C32H33F5N4O3 and a molecular weight of 616.63 g/mol. Its IUPAC name is 3-[(2R)-2-[2-(dimethylamino)ethylamino]-2-phenylethyl]-5-(2-fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(2R)-2-[2-(dimethylamino)ethylamino]-2-phenylethyl]-5-(2-fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione
• PubChem CID: 11387949
• Molecular Formula: C32H33F5N4O3
• Molecular Weight: 616.63 g/mol
• Exact Mass: 616.25
• IUPAC Name: 3-[(2R)-2-[2-(dimethylamino)ethylamino]-2-phenylethyl]-5-(2-fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione
• SMILES: COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCN(C)C)c3ccccc3)c2=O)c1F
• InChI: InChI=1S/C32H33F5N4O3/c1-20-28(22-12-8-15-27(44-4)29(22)34)30(42)41(19-26(38-16-17-39(2)3)21-10-6-5-7-11-21)31(43)40(20)18-23-24(32(35,36)37)13-9-14-25(23)33/h5-15,26,38H,16-19H2,1-4H3/t26-/m0/s1
• InChIKey: OWTRIDLLLKAPKD-SANMLTNESA-N
• XLogP: 5.23
• TPSA: 68.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.63
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[2-(dimethylamino)ethylamino]-2-phenylethyl]-5-(2-fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione?

The IUPAC name of 3-[(2R)-2-[2-(dimethylamino)ethylamino]-2-phenylethyl]-5-(2-fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione (CID 11387949) is 3-[(2R)-2-[2-(dimethylamino)ethylamino]-2-phenylethyl]-5-(2-fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione.

What is the SMILES notation for 3-[(2R)-2-[2-(dimethylamino)ethylamino]-2-phenylethyl]-5-(2-fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione?

The canonical SMILES for 3-[(2R)-2-[2-(dimethylamino)ethylamino]-2-phenylethyl]-5-(2-fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione is COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCN(C)C)c3ccccc3)c2=O)c1F.

What is the InChIKey of 3-[(2R)-2-[2-(dimethylamino)ethylamino]-2-phenylethyl]-5-(2-fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione?

The InChIKey is OWTRIDLLLKAPKD-SANMLTNESA-N. The full InChI is InChI=1S/C32H33F5N4O3/c1-20-28(22-12-8-15-27(44-4)29(22)34)30(42)41(19-26(38-16-17-39(2)3)21-10-6-5-7-11-21)31(43)40(20)18-23-24(32(35,36)37)13-9-14-25(23)33/h5-15,26,38H,16-19H2,1-4H3/t26-/m0/s1.

What are the key properties of 3-[(2R)-2-[2-(dimethylamino)ethylamino]-2-phenylethyl]-5-(2-fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione?

3-[(2R)-2-[2-(dimethylamino)ethylamino]-2-phenylethyl]-5-(2-fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione has a molecular weight of 616.63 g/mol, XLogP of 5.23, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-2-[2-(dimethylamino)ethylamino]-2-phenylethyl]-5-(2-fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione is sourced from PubChem (CID 11387949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).